MMsINC Database Search


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MMsINC code: MMs00479953

Type: Neutral
Formula: C₂₁H₁₅NO₂

SMILES:

OC1(c2c3n(c4c(c3ccc2)cccc4)C1=O)Cc1ccccc1

InChI:

InChI=1/C21H15NO2/c23-20-21(24,13-14-7-2-1-3-8-14)17-11-6-10-16-15-9-4-5-12-18(15)22(20)19(16)17/h1-12,24H,13H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.657 kcal/mol

Physical Properties
Molecular Weight: 313.356 g/mol	logS: -5.55201	SlogP: 4.19007	Reactive groups: 0

Topological Properties
Globularity: 0.0408628	Sterimol/B1: 3.13204	Sterimol/B2: 3.45129	Sterimol/B3: 3.99595
Sterimol/B4: 7.40835	Sterimol/L: 14.9572

Surface and Volume Properties
Accessible surface: 534.15	Positive charged surface: 268.974	Negative charged surface: 252.428	Volume: 299.375
Hydrophobic surface: 486.122	Hydrophilic surface: 48.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.